1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea

C23H18F2N2O3 — CID 11774181

IUPAC1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3F)cc2)cc1
InChIInChI=1S/C23H18F2N2O3/c1-30-20-11-9-19(10-12-20)27-23(29)26-18-7-3-16(4-8-18)22(28)13-5-15-2-6-17(24)14-21(15)25/h2-14H,1H3,(H2,26,27,29)/b13-5+
InChIKeyMTOGKBIQAGHCFR-WLRTZDKTSA-N
MW408.40 g/mol
LogP5.51
Rot. Bonds6

About 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea

1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 11774181) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID11774181
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3F)cc2)cc1
InChIInChI=1S/C23H18F2N2O3/c1-30-20-11-9-19(10-12-20)27-23(29)26-18-7-3-16(4-8-18)22(28)13-5-15-2-6-17(24)14-21(15)25/h2-14H,1H3,(H2,26,27,29)/b13-5+
InChIKeyMTOGKBIQAGHCFR-WLRTZDKTSA-N
XLogP5.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea (CID 11774181) is 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3F)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is MTOGKBIQAGHCFR-WLRTZDKTSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-30-20-11-9-19(10-12-20)27-23(29)26-18-7-3-16(4-8-18)22(28)13-5-15-2-6-17(24)14-21(15)25/h2-14H,1H3,(H2,26,27,29)/b13-5+.
What are the key properties of 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea?
1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 408.40 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 11774181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).